4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-3-nitro-benzamide

Systemtic Name: 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-3-nitro-benzamide Openeye Name: 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-3-nitro-benzamide CAS Name: 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-iumyl]methyl]-3-nitrobenzamide IUPAC Name: 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-3-nitrobenzamide Traditional Name: 4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]-3-nitro-benzamide Formula: C20H22N3O5+ MolecularWeight: 384.40578

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH+](C1)CC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C1C[C@H]([NH+](C1)CC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C20H21N3O5/c21-20(24)14-3-4-15(17(10-14)23(25)26)12-22-7-1-2-16(22)13-5-6-18-19(11-13)28-9-8-27-18/h3-6,10-11,16H,1-2,7-9,12H2,(H2,21,24)/p+1/t16-/m0/s1